2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H17ClN4OS — CID 52687055

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2nccn2Cc2ccccc2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H17ClN4OS/c24-18-9-5-4-8-16(18)17-14-30-23-21(17)22(29)26-19(27-23)12-20-25-10-11-28(20)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,26,27,29)
InChIKeyOBEUGUMGFZOZMS-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.14
Rot. Bonds5

About 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 52687055) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID52687055
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2nccn2Cc2ccccc2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H17ClN4OS/c24-18-9-5-4-8-16(18)17-14-30-23-21(17)22(29)26-19(27-23)12-20-25-10-11-28(20)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,26,27,29)
InChIKeyOBEUGUMGFZOZMS-UHFFFAOYSA-N
XLogP5.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
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5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
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2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380851
2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
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2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55869073

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 52687055) is 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2nccn2Cc2ccccc2)nc2scc(-c3ccccc3Cl)c12.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OBEUGUMGFZOZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c24-18-9-5-4-8-16(18)17-14-30-23-21(17)22(29)26-19(27-23)12-20-25-10-11-28(20)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,26,27,29).
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 432.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 52687055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).